5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid

C16H12ClF2NO4 — CID 45384785

IUPAC5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1C(=O)O
InChIInChI=1S/C16H12ClF2NO4/c1-24-14-3-2-8(4-10(14)16(22)23)7-20-15(21)9-5-12(18)13(19)6-11(9)17/h2-6H,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyJKGGXJOTJBLGBV-UHFFFAOYSA-N
MW355.72 g/mol
LogP3.26
Rot. Bonds5

About 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid

5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid (PubChem CID 45384785) has the molecular formula C16H12ClF2NO4 and a molecular weight of 355.72 g/mol. Its IUPAC name is 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
PubChem CID45384785
Molecular FormulaC16H12ClF2NO4
Molecular Weight355.72 g/mol
Exact Mass355.04
IUPAC Name5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1C(=O)O
InChIInChI=1S/C16H12ClF2NO4/c1-24-14-3-2-8(4-10(14)16(22)23)7-20-15(21)9-5-12(18)13(19)6-11(9)17/h2-6H,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyJKGGXJOTJBLGBV-UHFFFAOYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384671
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
5-[[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]methyl]-2-methoxybenzoic acid
CID 138041845
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344
N-[(3-amino-4-methoxyphenyl)methyl]-2,4-dichlorobenzamide
CID 60972237
2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid
CID 122575722
2-bromo-6-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 86296544
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 2671578
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688322

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid (CID 45384785) is 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid is COc1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid?
The InChIKey is JKGGXJOTJBLGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO4/c1-24-14-3-2-8(4-10(14)16(22)23)7-20-15(21)9-5-12(18)13(19)6-11(9)17/h2-6H,7H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid?
5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid has a molecular weight of 355.72 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 45384785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).